Information card for entry 7251501

Structure parameters

• Formula: C12 H17 N3 O6
• Calculated formula: C12 H17 N3 O6
• Title of publication: The crucial role of lattice water in directing supramolecular networks of deferiprone analogues: a combined X-ray and DFT study
• Authors of publication: García-Raso, Ángel; Rocha, Mariana; Terrón, Ángel; Fiol, Juan J.; López-Zafra, Adela; Rodríguez, Carlos A.; Vázquez-López, Ezequiel M.; Barceló-Oliver, Miquel; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2026
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 951 - 961
• a: 7.0597 ± 0.0009 Å
• b: 8.8765 ± 0.0011 Å
• c: 11.2263 ± 0.0014 Å
• α: 89.195 ± 0.004°
• β: 88.506 ± 0.004°
• γ: 68.574 ± 0.004°
• Cell volume: 654.65 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No